Mrv0541 07091309172D          

 24 27  0  0  0  0            999 V2000
    2.7317    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317   -3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4072   -3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9655   -2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.0234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4958   -1.2152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -2.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00446

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C2C(O)N=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3O/c1-10-21-9-16-18(24)22-17(12-4-2-3-5-14(12)20)13-8-11(19)6-7-15(13)23(10)16/h2-9,18,24H,1H3

> <INCHI_KEY>
ZYISITHKPKHPKG-UHFFFAOYSA-N

> <FORMULA>
C18H13ClFN3O

> <MOLECULAR_WEIGHT>
341.767

> <EXACT_MASS>
341.073117965

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.069563234969315

> <JCHEM_AVERAGE_POLARIZABILITY>
33.39128001219297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-7-ol

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.608916750333334

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.490382750322834

> <JCHEM_PKA_STRONGEST_BASIC>
5.8739064494148305

> <JCHEM_POLAR_SURFACE_AREA>
50.41

> <JCHEM_REFRACTIVITY>
100.45960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00446

> <NAME>
4-hydroxymidazolam

> <UNII>
LIW2RH792R

$$$$