Mrv1909 02072320282D          

 25 28  0  0  0  0            999 V2000
    4.9992    1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    2.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0654    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8483   -1.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -1.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0060   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4857    0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7654   -2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371   -1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956    1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4409    1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972   -0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    0.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.1581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    2.1968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728   -0.9173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -2.4868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210    1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13  3  2  0  0  0  0
 14  7  1  0  0  0  0
 15  4  2  0  0  0  0
 15 13  1  0  0  0  0
 16  6  1  0  0  0  0
 16 14  2  0  0  0  0
 17 10  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  1  0  0  0  0
 21 17  2  0  0  0  0
 22  9  1  0  0  0  0
 22 18  2  0  0  0  0
 23 12  1  0  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24 10  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03615

> <DATABASE_NAME>
drugbank

> <SMILES>
OCC1=NC=C2C(O)N=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClFN3O2/c19-10-5-6-14-12(7-10)17(11-3-1-2-4-13(11)20)22-18(25)15-8-21-16(9-24)23(14)15/h1-8,18,24-25H,9H2

> <INCHI_KEY>
OJDUJEPGFILARE-UHFFFAOYSA-N

> <FORMULA>
C18H13ClFN3O2

> <MOLECULAR_WEIGHT>
357.77

> <EXACT_MASS>
357.0680325

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0017809260349904968

> <JCHEM_AVERAGE_POLARIZABILITY>
34.371977777680165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.7916687043333335

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.885953907300584

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.412994771535478

> <JCHEM_PKA_STRONGEST_BASIC>
4.26079248290193

> <JCHEM_POLAR_SURFACE_AREA>
70.64

> <JCHEM_REFRACTIVITY>
102.1618

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03615

> <NAME>
1,4-dihydroxymidazolam

$$$$