Mrv2304 09082321242D          

 30 35  0  0  1  0            999 V2000
    6.1127   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7971   -1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2995   -2.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636   -2.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792   -1.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4769   -1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -1.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566   -0.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194   -0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1171   -0.0243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3221   -0.2449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    1.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8803    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531    2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    2.6348    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240    1.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722    0.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901    0.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    1.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    0.8398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5701    0.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7924   -0.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    0.7999    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  8 29  1  0  0  0  0
 25 29  1  0  0  0  0
 21 30  2  0  0  0  0
 13 30  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18070

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=CC=C1C1=CC2=C(NCC3=C4[C@@H](COC4=CC=C3F)CO2)N2C=NN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H18FN5O2/c1-12-14(3-2-6-24-12)15-7-19-22(28-11-26-27-21(15)28)25-8-16-17(23)4-5-18-20(16)13(9-29-18)10-30-19/h2-7,11,13,25H,8-10H2,1H3/t13-/m0/s1

> <INCHI_KEY>
JQBUTSBIFNKJMW-ZDUSSCGKSA-N

> <FORMULA>
C22H18FN5O2

> <MOLECULAR_WEIGHT>
403.417

> <EXACT_MASS>
403.144453003

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.986419111799701

> <JCHEM_AVERAGE_POLARIZABILITY>
40.79734887069502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15S)-21-fluoro-10-(2-methylpyridin-3-yl)-13,17-dioxa-3,5,7,8-tetraazapentacyclo[13.6.1.0^{4,12}.0^{5,9}.0^{18,22}]docosa-1(22),4(12),6,8,10,18,20-heptaene

> <JCHEM_LOGP>
1.002239037999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.3212110540703925

> <JCHEM_POLAR_SURFACE_AREA>
73.57000000000001

> <JCHEM_REFRACTIVITY>
112.2757

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(15S)-21-fluoro-10-(2-methylpyridin-3-yl)-13,17-dioxa-3,5,7,8-tetraazapentacyclo[13.6.1.0^{4,12}.0^{5,9}.0^{18,22}]docosa-1(22),4(12),6,8,10,18,20-heptaene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18070

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pociredir

> <SYNONYMS>
7h-furo(4,3,2-gh)(1,2,4)triazolo(4',3':1,6)pyrido(2,3-c)(5,2)benzoxazonine, 12-fluoro-7a,8,13,14-tetrahydro-4-(2-methyl-3-pyridinyl)-, (7as)-; Pociredir, (s)-

$$$$