4630702
  -OEChem-10051721073D

 38 38  0     1  0  0  0  0  0999 V2000
   -0.4420   -2.4664   -0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5754   -1.7993    1.6012 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2958   -3.2177    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913    3.7009    0.0044 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8256    2.9305    1.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167   -2.0469    0.8324 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.8552    2.7470    0.4773 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0833   -0.3400   -1.9990 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4176    0.2017   -1.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124   -0.4394   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0905   -0.1118   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322    0.1370    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7958    0.2668   -3.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.4544    1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933   -1.1918   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4227    1.1895   -0.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8679   -0.9628    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975    1.4186    0.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8881    0.0959    2.2658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200    0.3424    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378   -1.4070   -2.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.0077   -2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.2913   -1.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -1.5243   -0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0355   -0.2669    0.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    1.2251    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9209   -0.0429   -0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -0.1188   -3.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7242    1.3592   -3.3449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5952    0.0127   -4.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881   -0.2585    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6479   -1.5437    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1492    2.0178   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1461   -0.3603    3.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8313    1.1798    2.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -0.1168    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0572    0.5241    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5212   -2.5564   -0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 19  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  2  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <DATABASE_ID>
DB07671

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCC(C)C1=C(O)C(=CC(=C1)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3

> <INCHI_KEY>
RROCMCBQTUYDSD-UHFFFAOYSA-N

> <FORMULA>
C13H18N2O5

> <MOLECULAR_WEIGHT>
282.2924

> <EXACT_MASS>
282.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9962672535185892

> <JCHEM_AVERAGE_POLARIZABILITY>
28.27927470732351

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(heptan-2-yl)-4,6-dinitrophenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.572932683666668

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.573652639106145

> <JCHEM_PKA_STRONGEST_BASIC>
-7.547158751139278

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
75.28309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$