Mrv1909 12152018172D          

 47 53  0  0  0  0            999 V2000
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    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1369   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3918   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5427   -4.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7977   -4.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -5.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1837   -4.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7357   -3.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8866   -6.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0796   -5.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416   -6.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485   -6.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5006   -6.3432    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6514   -8.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -8.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924   -8.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5474   -9.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -9.7517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6093  -10.5363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0573  -11.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122  -11.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3523   -1.1104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 B   0  5  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 16  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 31 41  1  0  0  0  0
 36 41  1  0  0  0  0
 29 42  2  0  0  0  0
 24 42  1  0  0  0  0
 11 43  2  0  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
  2 47  1  0  0  0  0
  6 47  1  0  0  0  0
M  CHG  2  43   1  44  -1
M  END
> <DATABASE_ID>
DB16263

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C2C=C3C=CC(CCC(=O)N4CCN(CC4)C(=O)C4=C(F)C=CC(CC5=NNC(=O)C6=CC=CC=C56)=C4)=[N+]3[B-](F)(F)N12

> <INCHI_IDENTIFIER>
InChI=1S/C34H32BF3N6O3/c1-21-17-22(2)43-31(21)20-25-9-8-24(44(25)35(43,37)38)10-12-32(45)41-13-15-42(16-14-41)34(47)28-18-23(7-11-29(28)36)19-30-26-5-3-4-6-27(26)33(46)40-39-30/h3-9,11,17-18,20H,10,12-16,19H2,1-2H3,(H,40,46)

> <INCHI_KEY>
IGUTVNUEFKPBGK-UHFFFAOYSA-N

> <FORMULA>
C34H32BF3N6O3

> <MOLECULAR_WEIGHT>
640.47

> <EXACT_MASS>
640.258103

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989110875245958

> <JCHEM_AVERAGE_POLARIZABILITY>
65.57777590465359

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-difluoro-12-[3-(4-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperazin-1-yl)-3-oxopropyl]-4,6-dimethyl-1lambda5,3-diaza-2-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-1-ylium-2-uide

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
-1.045474191471745

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962529272197552

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0686723844022044

> <JCHEM_POLAR_SURFACE_AREA>
90.02000000000001

> <JCHEM_REFRACTIVITY>
176.3463999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16263

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Olaparib-bodipy FL

> <SYNONYMS>
Olaparib-bodipy fl; PARPi-FL

$$$$