Mrv1909 01262017132D          

 32 36  0  0  0  0            999 V2000
   -4.7472   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833   -1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723   -2.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5723    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    2.0912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    0.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4885    0.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7775    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    2.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9106    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    2.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7472    1.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 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
 26 27  1  0  0  0  0
 21 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09074

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC2=NNC(=O)C3=CC=CC=C23)C=C1C(=O)N1CCN(CC1)C(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

> <INCHI_KEY>
FDLYAMZZIXQODN-UHFFFAOYSA-N

> <FORMULA>
C24H23FN4O3

> <MOLECULAR_WEIGHT>
434.4628

> <EXACT_MASS>
434.175418827

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0010889078802589275

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80919098344491

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[3-(4-cyclopropanecarbonylpiperazine-1-carbonyl)-4-fluorophenyl]methyl}-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
1.9638784226666663

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.962529272199527

> <JCHEM_PKA_STRONGEST_BASIC>
-0.895834374542084

> <JCHEM_POLAR_SURFACE_AREA>
82.08000000000001

> <JCHEM_REFRACTIVITY>
117.52689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tasimelteon

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09074

> <SECONDARY_ACCESSION_NUMBERS>
DB05940

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Olaparib

> <SYNONYMS>
4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one; Olaparib

> <PRODUCTS>
Lynparza

$$$$