VGI
  Mrv0541 02241214162D          

 26 29  0  0  0  0            999 V2000
   -0.9145   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -2.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -3.5179    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -2.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3434   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6290   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -1.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    0.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145   -2.2804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    1.4321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6579    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    2.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3723    3.4946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  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
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08701

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCNC1=CC=C2C(=O)N(C(=O)C3=CC=CC1=C23)C1=CC(Br)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15BrN2O3/c21-12-3-1-4-13(11-12)23-19(25)15-6-2-5-14-17(22-9-10-24)8-7-16(18(14)15)20(23)26/h1-8,11,22,24H,9-10H2

> <INCHI_KEY>
JZCUVYNOSDWORZ-UHFFFAOYSA-N

> <FORMULA>
C20H15BrN2O3

> <MOLECULAR_WEIGHT>
411.249

> <EXACT_MASS>
410.026605003

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.7515259428489478e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.51688916002014

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-bromophenyl)-8-[(2-hydroxyethyl)amino]-3-azatricyclo[7.3.1.0^{5,13}]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.11596305

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.900820676205445

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.588384030066585

> <JCHEM_PKA_STRONGEST_BASIC>
2.2434988079824723

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
104.54819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-BROMOPHENYL)-6-[(2-HYDROXYETHYL)AMINO]-1H-BENZO[DE]ISOQUINOLINE-1,3(2H)-DIONE

$$$$