5322399
  -OEChem-09112314323D

 44 48  0     1  0  0  0  0  0999 V2000
   -2.4417    1.9025   -2.7884 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014   -1.7458    1.5074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829   -0.6599    0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4261    0.4604   -0.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -0.8673   -0.3570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1019    1.5410    0.0879 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4274    1.7520   -0.0388 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5971    0.3209   -0.7018 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3813    1.5343    1.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.4602   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    2.5134    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -0.7783   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252    2.3897    2.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925    0.1014   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    0.4966   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3247   -1.9545   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -0.7559    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0174    0.7345   -1.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3656   -0.6799   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7174   -1.9064   -0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -0.9523    0.5844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    0.5182   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7959   -0.3323   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8179   -0.6255   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8887   -1.5562    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -1.9107   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5943    2.4404   -0.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373    2.3667   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    0.4860   -1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227    0.5388    2.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    1.9714    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    3.0791    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -1.7793   -0.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    2.8303    3.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209    1.4595   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8364   -2.9235   -0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -1.2535    1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -2.8490   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1190    0.9965   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3234   -2.5300    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4154   -1.1519    2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598   -2.4404   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -2.5405    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7015   -1.6584   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4 24  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
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 11 32  1  0  0  0  0
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 17 21  1  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
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 19 24  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 24 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18091

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VHSVKVWHYFBIFJ-HKZYLEAXSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]12CC=C[C@@]1([H])C1=CC(=CC=C1N[C@H]2C1=CC2=C(OCO2)C=C1Br)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3/t13-,14-,21-/m0/s1

> <INCHI_KEY>
VHSVKVWHYFBIFJ-HKZYLEAXSA-N

> <FORMULA>
C21H18BrNO3

> <MOLECULAR_WEIGHT>
412.283

> <EXACT_MASS>
411.047006

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999358969898707

> <JCHEM_AVERAGE_POLARIZABILITY>
39.271539000911005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3aS,4R,9bR)-4-(6-bromo-2H-1,3-benzodioxol-5-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-8-yl]ethan-1-one

> <JCHEM_LOGP>
3.935267941999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.72593204323493

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.513102187647746

> <JCHEM_PKA_STRONGEST_BASIC>
4.1930937365602095

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
105.17330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3aS,4R,9bR)-4-(6-bromo-2H-1,3-benzodioxol-5-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-8-yl]ethanone

> <JCHEM_VEBER_RULE>
0

$$$$