Mrv1718010261720012D          

 35 38  0  0  0  0            999 V2000
    0.3202    3.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9447    2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7238    3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    3.9821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3483    2.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    2.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1936    1.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4144    1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    0.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7900    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    1.8189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8180    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5747    1.6117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3035    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0709    0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4555    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2160    0.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1469   -0.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3436   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9164   -0.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6032    0.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7832    0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    1.1975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6321   -0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409   -1.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7608   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496   -1.5983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -0.9673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -2.3338    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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 12 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01582

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1=C([H])C([H])=C(C([H])=C1[H])C1=NC([H])(O)C2=NN=C(N2C2=C1C([H])=C([H])C([H])=C2[H])C([H])([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N4O2/c22-10-14-19-20-16-17(23)18-15(11-6-2-1-3-7-11)12-8-4-5-9-13(12)21(14)16/h1-9,17,22-23H,10H2

> <INCHI_KEY>
MTACNNZEKCJJGY-UHFFFAOYSA-N

> <FORMULA>
C17H14N4O2

> <MOLECULAR_WEIGHT>
306.325

> <EXACT_MASS>
306.111675707

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.3421896575584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(hydroxymethyl)-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>
1.46

> <JCHEM_LOGP>
1.313120014333333

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.653747779376836

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.844861283524978

> <JCHEM_PKA_STRONGEST_BASIC>
1.1569794744531

> <JCHEM_POLAR_SURFACE_AREA>
83.53

> <JCHEM_REFRACTIVITY>
96.9748

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-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>
DBMET01582

> <NAME>
Beta-Hydroxyalprazolam

$$$$