Mrv1652302241718332D          

 31 33  0  0  0  0            999 V2000
    1.2149   -2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5347   -1.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -1.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6466   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075   -0.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3568   -1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0257   -0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0091    0.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7658    0.9115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4946    0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3945    0.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    1.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    2.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851    2.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4606    1.9324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3185    2.2036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1768   -1.1513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375   -0.7145    0.0000 O   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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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
  5 15  1  0  0  0  0
 13 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
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002303

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=CC(Cl)=CC=C3N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3.C4H4O4/c1-11-21-9-13-10-22-18(14-4-2-3-5-16(14)20)15-8-12(19)6-7-17(15)23(11)13;5-3(6)1-2-4(7)8/h2-9H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
XYGVIBXOJOOCFR-BTJKTKAUSA-N

> <FORMULA>
C22H17ClFN3O4

> <MOLECULAR_WEIGHT>
441.84

> <EXACT_MASS>
441.0891619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71844505414211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaene

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.9731406920000003

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.571590140482956

> <JCHEM_POLAR_SURFACE_AREA>
30.18

> <JCHEM_REFRACTIVITY>
99.42970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-chloro-9-(2-fluorophenyl)-3-methyl-2,4,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(14),3,5,8,10,12-hexaene; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002303

> <NAME>
Midazolam maleate

> <DRUG_DRUGBANK_ID>
DB00683

> <DRUG_NAME>
Midazolam

> <CAS_NUMBER>
59467-94-6

> <UNII>
77520S18SE

$$$$