Mrv1572004251603072D          

 17 20  0  0  0  0            999 V2000
   -1.7284    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7284    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0063    2.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    3.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    2.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1295    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745    3.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    2.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994    3.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5788    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    1.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0139    3.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368    2.7580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    4.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 14  1  2  0  0  0  0
 14 11  1  0  0  0  0
 15  2  2  0  0  0  0
 15 12  1  0  0  0  0
 16  6  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021425

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NCC2CC1C1=CC3=C(C=C21)N=CC=N3

> <INCHI_IDENTIFIER>
InChI=1S/C13H11N3O/c17-13-10-3-7(6-16-13)8-4-11-12(5-9(8)10)15-2-1-14-11/h1-2,4-5,7,10H,3,6H2,(H,16,17)

> <INCHI_KEY>
MQEPJJGUAJITEU-UHFFFAOYSA-N

> <FORMULA>
C13H11N3O

> <MOLECULAR_WEIGHT>
225.251

> <EXACT_MASS>
225.090211986

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.243915023962764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8,14-triazatetracyclo[10.3.1.0²,¹¹.0⁴,⁹]hexadeca-2,4(9),5,7,10,13-hexaen-13-ol

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.42600503876178575

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.42032891136206

> <JCHEM_PKA_STRONGEST_BASIC>
5.6088677880669175

> <JCHEM_POLAR_SURFACE_AREA>
58.370000000000005

> <JCHEM_REFRACTIVITY>
61.951100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8,14-triazatetracyclo[10.3.1.0²,¹¹.0⁴,⁹]hexadeca-2,4(9),5,7,10,13-hexaen-13-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Varenicline lactam

$$$$