Mrv0541 11291311392D          

 15 17  0  0  0  0            999 V2000
    2.3645   -0.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -1.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2886   -0.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7701   -1.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5935   -1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -0.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4453    0.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6247    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 15  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01360

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC3=C2CCNC3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O/c1-15-8-2-3-11-10(6-8)9-4-5-13-7-12(9)14-11/h2-3,6,13-14H,4-5,7H2,1H3

> <INCHI_KEY>
QYMDEOQLJUUNOF-UHFFFAOYSA-N

> <FORMULA>
C12H14N2O

> <MOLECULAR_WEIGHT>
202.2524

> <EXACT_MASS>
202.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9920470294082717

> <JCHEM_AVERAGE_POLARIZABILITY>
22.71561407448999

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.4325750030000002

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.731967661590513

> <JCHEM_PKA_STRONGEST_BASIC>
9.096002884547163

> <JCHEM_POLAR_SURFACE_AREA>
37.05

> <JCHEM_REFRACTIVITY>
60.0428

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01360

> <NAME>
Pinoline

> <UNII>
BR3W85U4GS

$$$$