Mrv1909 05201914442D          

 38 44  0  0  1  0            999 V2000
    2.4142    4.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2871    3.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9296    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7441    2.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1204    2.2158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8564    1.8431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    1.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148    0.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.6310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8025    2.0038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0330    1.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.9353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9153    0.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    0.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9351   -0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7503   -0.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5302    1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7150    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8630    0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957    0.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7134   -0.3154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4933    1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    1.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    1.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    2.0666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2022    2.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9731    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643    4.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    4.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4377    3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3906    2.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8753    3.5566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 27  1  0  0  0  0
 13 28  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
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 30 35  1  0  0  0  0
 28 36  2  0  0  0  0
 11 36  1  0  0  0  0
 36 37  1  0  0  0  0
  2 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15039

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=N[C@@H]3CCC[C@@H]3N2C2=NN(CC3=CC=C(C=C3)C3=NC(F)=CC=C3)C(NC3=CC=CC=C3)=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26FN7O/c1-35-28(38)25-26(31-20-7-3-2-4-8-20)36(34-27(25)37-23-11-5-10-22(23)33-29(35)37)17-18-13-15-19(16-14-18)21-9-6-12-24(30)32-21/h2-4,6-9,12-16,22-23,31H,5,10-11,17H2,1H3/t22-,23+/m1/s1

> <INCHI_KEY>
BBIPVJCGIASXJB-PKTZIBPZSA-N

> <FORMULA>
C29H26FN7O

> <MOLECULAR_WEIGHT>
507.573

> <EXACT_MASS>
507.218286648

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
54.22531709601976

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11R,15S)-4-{[4-(6-fluoropyridin-2-yl)phenyl]methyl}-8-methyl-5-(phenylamino)-1,3,4,8,10-pentaazatetracyclo[7.6.0.0^{2,6}.0^{11,15}]pentadeca-2,5,9-trien-7-one

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
7.104312641333335

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.82197982835743

> <JCHEM_PKA_STRONGEST_BASIC>
2.8193057260349375

> <JCHEM_POLAR_SURFACE_AREA>
78.65

> <JCHEM_REFRACTIVITY>
154.7822

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15039

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
ITI-214

$$$$