3396
  -OEChem-10051720433D

 66 70  0     1  0  0  0  0  0999 V2000
   -3.1798    3.3759   -3.9442 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5832   -4.3594    0.5724 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4208    2.9173    1.0650 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3322   -0.3226   -0.3767 N   0  0  3  0  0  0  0  0  0  0  0  0
    1.1347    1.2038    1.9292 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    1.4931   -0.2312 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6000    0.6741    0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    0.1831    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182    1.1665   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    1.0263    2.6789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    1.9422    0.6853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    1.8506    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.1839   -0.7923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476    1.9084    2.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -1.5945   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1827    2.0135    2.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    0.6223    1.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1298    0.6803    0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656   -2.1281   -0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7510   -2.4384   -1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1441    1.4111   -0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -0.6877    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -3.4065   -0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -3.7169   -1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0987   -4.2009   -1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773    2.7702   -0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -0.7607    0.9145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.6899   -1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992   -1.8036    0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    3.4390   -1.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7801   -2.0116    0.8115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.3588   -2.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6080   -3.0544    0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    2.7334   -2.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985   -3.1584    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3475    0.1828    2.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -0.8556    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7481    0.3389   -0.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738    1.8089   -1.1018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8251    1.9953    2.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.5054    3.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    2.0927    0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    2.9383    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    0.2778   -1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4622   -0.4059   -0.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0189    1.3609    3.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    2.9135    3.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5109    2.1066   -0.3496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8979    2.5026    2.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1135    2.6730    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801    0.0192    2.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    0.1329    0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630    1.2520    1.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.5643    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -2.1097   -1.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -3.7840   -0.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9977   -4.3360   -2.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -5.1963   -1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558    3.3287    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7876    0.1269    1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7110   -0.3725   -1.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -1.7669    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5090   -1.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627   -2.0930    0.8393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568    0.8112   -3.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -3.9474    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 48  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 19 23  1  0  0  0  0
 19 54  1  0  0  0  0
 20 24  2  0  0  0  0
 20 55  1  0  0  0  0
 21 26  2  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 25  2  0  0  0  0
 23 56  1  0  0  0  0
 24 25  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 30  1  0  0  0  0
 26 59  1  0  0  0  0
 27 31  1  0  0  0  0
 27 60  1  0  0  0  0
 28 32  2  0  0  0  0
 28 61  1  0  0  0  0
 29 33  2  0  0  0  0
 29 62  1  0  0  0  0
 30 34  2  0  0  0  0
 30 63  1  0  0  0  0
 31 35  2  0  0  0  0
 31 64  1  0  0  0  0
 32 34  1  0  0  0  0
 32 65  1  0  0  0  0
 33 35  1  0  0  0  0
 33 66  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(C=C1)C(CCCN1CCC2(CC1)N(CNC2=O)C1=CC=CC=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)

> <INCHI_KEY>
QOYHHIBFXOOADH-UHFFFAOYSA-N

> <FORMULA>
C29H31F2N3O

> <MOLECULAR_WEIGHT>
475.5727

> <EXACT_MASS>
475.243519039

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9951389596601625

> <JCHEM_AVERAGE_POLARIZABILITY>
50.87928975181174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[4,4-bis(4-fluorophenyl)butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
5.778034304

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.987692739635305

> <JCHEM_PKA_STRONGEST_BASIC>
9.312082745538273

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
135.26750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$