Mrv0541 02231218032D          

 25 28  0  0  1  0            999 V2000
    1.6500   -1.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -2.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    2.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2169    1.3720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736    0.7041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8694   -2.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.4336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8574    0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4383   -0.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -0.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.6084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0461   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6294    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9843   -2.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331   -0.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669   -1.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -0.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4747   -1.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2616   -1.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04982

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CC2=CC3=C(OCO3)C=C2C(=NN1C(C)=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3/t11-/m1/s1

> <INCHI_KEY>
JACAAXNEHGBPOQ-LLVKDONJSA-N

> <FORMULA>
C19H19N3O3

> <MOLECULAR_WEIGHT>
337.3725

> <EXACT_MASS>
337.142641489

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0002388641106454052

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33976454001521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(13R)-10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1,3(7),8,10-tetraen-12-yl]ethan-1-one

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.330258108333333

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.3820639367452583

> <JCHEM_POLAR_SURFACE_AREA>
77.15

> <JCHEM_REFRACTIVITY>
94.64890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04982

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Talampanel

> <SYNONYMS>
Talampanel

$$$$