Mrv0541 05101412592D          

 16 18  0  0  1  0            999 V2000
   -1.1670   -0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3968   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2959   -1.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132   -0.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -1.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6220   -0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1634   -0.5574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2444   -0.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547   -1.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -2.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1154   -1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7837   -2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
 10  2  2  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09028

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CNC[C@@]([H])(C1)C1=CC=CC(=O)N1C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-3,8-9,12H,4-7H2/t8-,9+/m0/s1

> <INCHI_KEY>
ANJTVLIZGCUXLD-DTWKUNHWSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.2417

> <EXACT_MASS>
190.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985004696074081

> <JCHEM_AVERAGE_POLARIZABILITY>
20.34657794447394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9S)-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-6-one

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
-0.27985360699999995

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.823392598653696

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
56.9283

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09028

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cytisine

> <SYNONYMS>
(1R,5S)-1,2,3,4,5,6-Hexahydro-1,5-methano-8H-pyrido[1,2a][1,5]diazocin-8-one; Baptitoxine; Sophorine; Ulexin

> <INTERNATIONAL_BRANDS>
Tabex

$$$$