Mrv0541 05041412292D          

 32 33  0  0  1  0            999 V2000
    0.5435   -7.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -7.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179   -6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -4.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069   -0.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885   -0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0592    0.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    1.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6646    0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -3.2841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015    0.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.9790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307   -1.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7510   -1.5442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902   -0.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 16 12  1  1  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  7  1  0  0  0  0
 26  9  1  0  0  0  0
 27 10  1  0  0  0  0
 28 12  1  0  0  0  0
 16 29  1  6  0  0  0
 17 30  1  1  0  0  0
 18 31  1  1  0  0  0
 19 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB08675

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCCC(O)=O)=C(/[H])C[C@@]1([H])[C@]2([H])C[C@@]([H])(N=N2)[C@]1([H])C(\[H])=C(/[H])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/h7,9-10,12,16-19H,2-6,8,11,13-15H2,1H3,(H,23,24)/b10-7-,12-9+/t16-,17-,18-,19+/m1/s1

> <INCHI_KEY>
SRIZDZJPKIYUPZ-IDUFWMFESA-N

> <FORMULA>
C20H32N2O2

> <MOLECULAR_WEIGHT>
332.4803

> <EXACT_MASS>
332.246378278

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975695637305607

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36924927984419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
6.03

> <JCHEM_LOGP>
5.074463049666665

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.386727477623915

> <JCHEM_PKA_STRONGEST_BASIC>
1.1326204301272935

> <JCHEM_POLAR_SURFACE_AREA>
62.019999999999996

> <JCHEM_REFRACTIVITY>
99.22599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5Z)-7-{(1R,4S,5R,6R)-6-[(1E)-1-Octen-1-yl]-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl}-5-heptenoic acid

$$$$