Mrv0541 08221314242D          

 24 26  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
    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
    1.3945    0.8508    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
    0.8680   -1.7249    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
    1.0257   -0.3047    0.0000 C   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
   -1.4946    0.5249    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
    1.3568   -1.0603    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
    0.6153    1.1220    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
    0.4606    1.9324    0.0000 C   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
   -0.0091    0.5829    0.0000 C   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
   -0.3185    2.2036    0.0000 F   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
   -0.7658    0.9115    0.0000 N   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
    4.4161    0.0000    0.0000 Cl  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
 11  1  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  2  0  0  0  0
 13 10  1  0  0  0  0
 14  4  2  0  0  0  0
 15  8  1  0  0  0  0
 16  5  2  0  0  0  0
 16 14  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 12  1  0  0  0  0
 20 16  1  0  0  0  0
 21  9  1  0  0  0  0
 21 11  2  0  0  0  0
 22 10  1  0  0  0  0
 22 18  2  0  0  0  0
 23 11  1  0  0  0  0
 23 13  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000118

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC1=NC=C2CN=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3.ClH/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;/h2-9H,10H2,1H3;1H

> <INCHI_KEY>
PLYSCVSCYOQVRP-UHFFFAOYSA-N

> <FORMULA>
C18H14Cl2FN3

> <MOLECULAR_WEIGHT>
362.228

> <EXACT_MASS>
361.054881082

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.1352292368518529

> <JCHEM_AVERAGE_POLARIZABILITY>
32.713979933184476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <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-hexaene hydrochloride

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.9731406920000003

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.194918880329309

> <JCHEM_POLAR_SURFACE_AREA>
30.18

> <JCHEM_REFRACTIVITY>
99.4297

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000118

> <NAME>
Midazolam hydrochloride

> <DRUG_DRUGBANK_ID>
DB00683

> <DRUG_NAME>
Midazolam

> <CAS_NUMBER>
59467-96-8

> <UNII>
W7TTW573JJ

$$$$