U51
  Mrv0541 02241214152D          

 28 29  0  0  0  0            999 V2000
   -1.6727   -5.2672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307   -4.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210   -4.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3983   -3.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -3.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8495   -1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3075   -0.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    0.3422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3056    0.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2355    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811    0.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.4329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2800    0.9676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5080    1.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    1.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722    1.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0257    3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3065    0.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8989    1.9895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1028    0.5268    0.0000 H   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 25  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  6  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  1  0  0  0
 16 17  1  6  0  0  0
 16 28  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08675

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@]([H])(N=N1)[C@]([H])(\C=C\CCCCC(O)=O)[C@@]2([H])\C=C\CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H32N2O2/c1-2-3-4-5-6-9-12-16-17(19-15-18(16)21-22-19)13-10-7-8-11-14-20(23)24/h9-10,12-13,16-19H,2-8,11,14-15H2,1H3,(H,23,24)/b12-9+,13-10+/t16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=SRTCYJVIMJMLJO-ZPOCGUEASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.167512945558045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
332.246378278

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H32N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.074463049666665

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
332.4803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.386840366477326

> <JCHEM_PKA_STRONGEST_BASIC>
1.0636728877251267

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
99.226

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-7-[(1R,4S,5R,6R)-6-[(1E)-oct-1-en-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-6-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6E)-7-{6-[(1E)-OCT-1-ENYL]-2,3-DIAZABICYCLO[2.2.1]HEPT-2-EN-5-YL}HEPT-6-ENOIC ACID

$$$$