Mrv1909 05021916272D          

 23 26  0  0  0  0            999 V2000
   -2.2370   -0.2321    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9286   -1.3268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    0.4805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -1.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -2.2847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1854   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    0.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -0.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0408   -2.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4354   -1.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8152    0.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4455   -2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6643    1.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    1.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0222    2.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651    2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5575    2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00348

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClN4O/c1-10-20-21-16-17(23)19-15(11-5-3-2-4-6-11)13-9-12(18)7-8-14(13)22(10)16/h2-9,17,23H,1H3

> <INCHI_KEY>
CEYGCFLPQFNPST-UHFFFAOYSA-N

> <FORMULA>
C17H13ClN4O

> <MOLECULAR_WEIGHT>
324.764

> <EXACT_MASS>
324.077788765

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.58745725090178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.734412736666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.917019213316697

> <JCHEM_PKA_STRONGEST_BASIC>
1.684679531494742

> <JCHEM_POLAR_SURFACE_AREA>
63.3

> <JCHEM_REFRACTIVITY>
100.07740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00348

> <NAME>
4-hydroxyalprazolam

> <CAS_NUMBER>
30896-57-2

> <UNII>
U0COM4319X

$$$$