B3N
  Mrv0541 02231216172D          

 23 23  0  0  0  0            999 V2000
   -1.0439    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6163   -0.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018   -1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1873    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3294    0.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3850    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    0.5969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6719    1.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3863    0.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1008    0.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1662    0.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 23  1  6  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02565

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CCCCCCNC(=O)C1=CC=C(C=C1)N(C)C)N=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N3O3/c1-19(2)14-10-8-13(9-11-14)16(21)17-12-6-4-3-5-7-15(20)18-22/h8-11,15,20H,3-7,12H2,1-2H3,(H,17,21)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=MXWDXXXCTLNLQS-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.1619668679714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.189591681

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H25N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.261289937666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
307.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.72117488661296

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742513837416952

> <JCHEM_PKA_STRONGEST_BASIC>
3.4900600241772817

> <JCHEM_POLAR_SURFACE_AREA>
82

> <JCHEM_REFRACTIVITY>
86.78559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)-N-[(7R)-7-hydroxy-7-nitrosoheptyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02565

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Dimethylamino-N-(6-Hydroxycarbamoyethyl)Benzamide-N-Hydroxy-7-(4-Dimethyla Minobenzoyl)Aminoheptanamide

$$$$