Mrv1909 02072321512D          

 36 40  0  0  0  0            999 V2000
    2.7317    1.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0317   -3.6463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8108   -3.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4071   -3.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9654   -2.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8146    0.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9947    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9723   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034   -0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5618   -2.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523   -0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411   -2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -0.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3000   -0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9375   -1.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -1.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1234   -0.0234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.2152    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6087    0.2531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -2.0863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392   -0.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -2.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227   -2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3671   -2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -3.4971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5492   -3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -3.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2761   -1.5260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0530   -2.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -4.1436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -4.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -5.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958   -5.1370    0.0000 O   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
 10  1  1  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  4  2  0  0  0  0
 13  8  1  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 13  2  0  0  0  0
 16  9  2  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 21 10  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 27 30  1  0  0  0  0
 29 34  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 33  1  0  0  0  0
 27 32  1  0  0  0  0
 26 31  1  0  0  0  0
 34 36  2  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03618

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C2C(OC3OC(C(O)C(O)C3O)C(O)=O)N=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12

> <INCHI_IDENTIFIER>
InChI=1S/C24H21ClFN3O7/c1-10-27-9-16-22(36-24-20(32)18(30)19(31)21(35-24)23(33)34)28-17(12-4-2-3-5-14(12)26)13-8-11(25)6-7-15(13)29(10)16/h2-9,18-22,24,30-32H,1H3,(H,33,34)

> <INCHI_KEY>
MPHAZAPYEZYBRV-UHFFFAOYSA-N

> <FORMULA>
C24H21ClFN3O7

> <MOLECULAR_WEIGHT>
517.89

> <EXACT_MASS>
517.1052059

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9307731138634284

> <JCHEM_AVERAGE_POLARIZABILITY>
49.0550156329728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[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-hexaen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
0.8761599230867486

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.224066553649177

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8550791633280963

> <JCHEM_PKA_STRONGEST_BASIC>
5.871411966097729

> <JCHEM_POLAR_SURFACE_AREA>
146.63

> <JCHEM_REFRACTIVITY>
132.74030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-01 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>
DBMET03618

> <NAME>
4-hydroxymidazolam-O-glucuronide

$$$$