Mrv1652310211600302D          

 24 28  0  0  0  0            999 V2000
    0.6975    3.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    3.1481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833    2.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502    2.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2135    1.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    2.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    3.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8906    3.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8333    4.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005    4.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0415    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    2.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5242    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6501    1.3453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    2.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880    1.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7829    3.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    3.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3707    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725    3.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    4.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12467

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2C3=C(C1C1=CC=CC=C1C2=O)C(=O)C1=CC=CC=C1C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H13NO3/c1-21-16-10-6-2-3-7-11(10)20(24)17(21)15-14(16)18(22)12-8-4-5-9-13(12)19(15)23/h2-9,16-17H,1H3

> <INCHI_KEY>
KAYRGFYBCCETPE-UHFFFAOYSA-N

> <FORMULA>
C20H13NO3

> <MOLECULAR_WEIGHT>
315.328

> <EXACT_MASS>
315.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
32.099023525353545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
20-methyl-20-azapentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{13,18}]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.2063732353333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.79524050742875

> <JCHEM_PKA_STRONGEST_BASIC>
3.870659971633705

> <JCHEM_POLAR_SURFACE_AREA>
54.45

> <JCHEM_REFRACTIVITY>
89.78410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-methyl-20-azapentacyclo[10.7.1.0^{2,11}.0^{4,9}.0^{13,18}]icosa-2(11),4,6,8,13,15,17-heptaene-3,10,19-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12467

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TU-100

$$$$