Mrv2304 09112318322D          

 28 32  0  0  1  0            999 V2000
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    8.2802   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4518   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2722   -1.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6078   -2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7484   -3.2231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9947   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8513   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -2.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6377   -1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658   -1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1381   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4236   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  8 13  1  0  0  0  0
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  2 15  1  0  0  0  0
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 26 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB18091

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB18091

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
LNS-8801

> <SYNONYMS>
Ethanone, 1-((3ar,4s,9bs)-4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3h-cyclopenta(c)quinolin-8-yl)-, rel-; G 1 (anti-tumor agent); G 1 (g protein-coupled estrogen receptor agonist); G 1 (gper agonist)

$$$$