Mrv1909 02072321542D          

 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  3  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
    0.9842    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    0.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1389    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4193    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5145    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2646    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    2.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    2.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181    1.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8229    1.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3531   -0.0213    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
 21 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 31 36  2  0  0  0  0
 31 35  1  0  0  0  0
 30 32  1  0  0  0  0
 27 34  1  0  0  0  0
 29 33  1  0  0  0  0
M  CHG  1  21   1
M  END
> <DATABASE_ID>
DBMET03619

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=[N+](C=C2C(O)N=C(C3=CC=CC=C3F)C3=C(C=CC(Cl)=C3)N12)C1OC(C(O)C(O)C1O)C(O)=O

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

> <INCHI_KEY>
AXOCHZXLIQADEW-UHFFFAOYSA-O

> <FORMULA>
C24H22ClFN3O7

> <MOLECULAR_WEIGHT>
518.9

> <EXACT_MASS>
518.1124823

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.601918108364082e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
50.00157580921986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-12-chloro-9-(2-fluorophenyl)-7-hydroxy-3-methyl-2,4lambda5,8-triazatricyclo[8.4.0.0^{2,6}]tetradeca-1(10),3,5,8,11,13-hexaen-4-ylium

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
-2.5170027231384124

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.873049777755032

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.834580891605899

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2777831785352858

> <JCHEM_POLAR_SURFACE_AREA>
148.62

> <JCHEM_REFRACTIVITY>
143.69800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e-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>
DBMET03619

> <NAME>
4-hydroxymidazolam-N-glucuronide

$$$$