714
  Mrv1909 05252016252D          

 21 24  0  0  1  0            999 V2000
    3.2447    1.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8332    0.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9957   -1.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -0.6229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3159    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298   -1.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7018    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6298    0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9900   -1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432    1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3285    1.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3155   -1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03130

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC3=C(C(=O)C(=O)C=C3)C3=CC=CC(CCN1C)=C23

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13H,7-9H2,1H3/t13-/m1/s1

> <INCHI_KEY>
TWHAIXCLQAPZLR-CYBMUJFWSA-N

> <FORMULA>
C17H15NO2

> <MOLECULAR_WEIGHT>
265.312

> <EXACT_MASS>
265.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9668057899071018

> <JCHEM_AVERAGE_POLARIZABILITY>
28.797950912748096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R)-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),5,13(17),14-pentaene-3,4-dione

> <JCHEM_LOGP>
2.8074607739999986

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.464276904198421

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
79.704

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(9R)-4-methoxy-10-methyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(16),2(7),3,5,13(17),14-hexaen-3-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03130

> <NAME>
O-quinone

> <UNII>
SVD1LJ47R7

$$$$